Molecule card · MolClass #24117

HMDB00038

HMDB00038: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: HMDB00038Metabolite Likeness · compound_name
MolClass ID: 24117
InChIKey: FEMXZDUTFRTWPE-UHFFFAOYSA-N
Canonical SMILES: CC(O)C(O)C=1CNC=2N=C(N)NC(=O)C=2(N=1)
Standard InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Stored Murcko scaffold: N1=CN[CH]C=2N=CCNC12

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00465#1041
HMDB01410#24083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.312; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · HMDB00038